Abstract This study presents DiffraLab, an interactive platform designed to help undergraduate students master the complex relationships between instrumental parameters, resolution, and diffraction patterns. Unlike research-grade software focused on automated data analysis, DiffraLab employs a pedagogical "glass-box" design, enabling learners to manipulate hidden variables—such as collimator divergence and mosaic spread—within neutron and X-ray experiments. The platform integrates three modules: ResoFox (analytical resolution based on the Caglioti model), BraggIt (stochastic Monte Carlo simulation), and G-Fitter (data fitting). By comparing deterministic theory with stochastic simulations, students visualize the trade-offs between resolution and intensity. Pilot study results indicate that this dual-modeling approach helps novices construct robust physical models and appreciate the nature of experimental evidence, serving as an effective bridge for students before accessing large-scale facilities.

ABSTRACT Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of YbMn 2 Sb 2 under pressure. Single‐crystal X‐ray diffraction reveals a pressure‐induced structural transition from the space group trigonal P m 1 to the monoclinic P 2 1 / m phase near 3.5 GPa, which remains stable up to 10 GPa. Magnetization measurements display an anomalously weak net magnetic moment and the absence of Curie–Weiss behavior up to 400 K, suggesting the formation of short‐range Mn moment pairs that cancel macroscopically and subsequently evolve into long‐range order upon cooling. Temperature‐dependent resistivity shows semiconducting behavior with a transition at ∼119 K at ambient pressure, while pressure induces a dramatic suppression of resistance and the emergence of metallic‐like temperature dependence, stabilized beyond 5 GPa. This pressure‐driven semiconductor‐metal transition is consistent with our density functional theory calculations, confirming the closing of the band gap under compression. Neutron diffraction under pressure identifies an incommensurate magnetic structure with antiparallel correlations between paired spins. Together, these results demonstrate how pressure‐driven structural tuning and competing exchange interactions stabilize unconventional magnetic states in this low‐dimensional magnetic semiconductor.

The spin supersolid-a magnetic analogue of the supersolid that simultaneously exhibits solid and superfluid orders-has emerged as a promising sub-Kelvin refrigerant with strong low-energy fluctuations and associated entropic effects1. However, the stringent prerequisites have so far confined its presence to certain magnetic insulators. Here we report the discovery of a metallic spin supersolid in a rare-earth compound EuCo2Al9 (ECA), which is a good metal with excellent electrical and thermal conductivity. The high-spin Eu2+ ions form a three-dimensional lattice with stacked triangular layers, in which the spin-supersolid state is stabilized through a mechanism involving both Ruderman-Kittel-Kasuya-Yosida (RKKY) and dipolar couplings. Neutron diffraction shows microscopic evidence of spin supersolidity, demonstrating the coexistence of out-of-plane and in-plane spin orders in this alloy. Our RKKY-dipolar model successfully captures the metallic spin-supersolid Y and V phases in ECA, along with the 1/3 magnetization plateau. The observed nonclassical magnetization behaviours within these phases point to significant quantum fluctuations, probably enhanced by the conduction electrons. The resistivity measurements provide a transport probe for the spin-supersolid transitions, because of scattering of conduction electrons from local moments. Through the adiabatic demagnetization process, ECA achieves ultralow cooling to 106 mK, exhibiting a giant magnetocaloric effect that manifests sharp anomalies in the magneticGrüneisen ratio. ECA emerges as one of the first metallic spin supersolids, combining low cooling temperature, large magnetic entropy and ultrahigh thermal conductivity for high-performance sub-Kelvin refrigeration.

Fluorination of the n = 2 Ruddlesden-Popper oxide, La3Ni2O7, with polyvinylidene fluoride yields La3Ni2O5F4, a phase in which fluoride ions have been inserted into interstitial sites in the Ruddlesden-Popper framework and also exchanged with the oxide ions residing on apical anion sites. Reaction with LiH at 190 °C reduces La3Ni2O5F4 by extracting interstitial fluoride ions. The resulting phase, La3Ni2O5F3, adopts a structure described in space group Pbcm in which the fluoride ions in the half-filled interstitial layer are arranged in chains parallel to the y-axis, and the NiO5F octahedra adopt an a-a-c+/-(a-a-)c+ tilting pattern. Further reduction with LiH at 250 °C converts La3Ni2O5F3 into La3Ni2O5F, a Ni1+ phase which adopts a T'-structure consisting of double infinite-sheets of apex linked NiO4 squares, stacked with LaOF fluorite-type layers. Magnetization and neutron diffraction data indicate La3Ni2O5F3 adopts an antiferromagnetically ordered state below TN = 225 K, while magnetization data from La3Ni2O5F exhibit a broad maximum centered at 75 K, suggestive of antiferromagnetic order.

ABSTRACT All‐Solid‐State Batteries (ASSBs) are promising emerging devices for meeting high‐energy demands and an in‐depth understanding of the reaction mechanisms occuring during their operation will help in their design for better performance. In this context, neutrons, with their high penetration depth and sensitivity to light elements such as lithium, provide a powerful tool for investigating the structural mechanisms occurring in bulk ASSBs, while the electrochemical operation of large batteries (required for neutron diffraction) remains a challenge. In this study, we demonstrate the reversible electrochemical Li + extraction/insertion within a 2.5 mm thick ASSB system comprising 140 mg of LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) as the positive electrode material (238 mWh energy density), Li 5.4 PS 4.4 BrCl 0.6 (LPSClBr) as the solid electrolyte and Li 0.5 In as the negative electrode. Thanks to the use of the newly‐designed ILLBAT#5 electrochemical cell, we were able to perform operando neutron powder diffraction (NPD) of the system, which coupled with ex situ diffraction, allowed us to gain valuable insights into the structural evolution of NMC622 within the ASSB as well as to probe the structural stability of the Argyrodite solid electrolyte throughout the initial cycle. Herein, we report on the formation and the co‐existence of H1‐H2 phases in NMC622, attributed to system inhomogeneity.

Monochromator and analyzer systems that rely on bent single crystals are in use throughout the neutron scattering community. An adequate component for the simulation of such crystals was missing in the widely used neutron simulation software package McStas. The newly developed component Monochromator_bent, which fills this gap, is introduced. It can serve as a model for crystal monochromators and analyzers of various kinds, including the bent perfect crystals, mosaic crystals, and crystals combining mosaicity with bending. The performance of the component is tested at several configurations and compared with the results of another simulation program, SIMRES. Validation is carried out using analytical calculations and the McStas NCrystal_sample component for the case of unbent crystals. Excellent agreement in all tests and good performance in terms of computing speed has been found. The component has been included in the present distribution of McStas 3.5.

Magnetic properties of rare earth intermetallic compound Pr3Te4 (cubic, Th3P4-type, space group I-43d, no. 220, cI28) have been studied using magnetization (M) and neutron diffraction (ND) experiments. The compound Pr3Te4 shows indication to order ferromagnetically at ∼5 K (TC). Magnetization value of 1.77 μB per Pr3+ is achieved at 5 K in 70 kOe magnetic field. Powder neutron diffraction study suggests a likely-incomplete, collinear ferromagnetic order of Pr3Te4 at 1.5 K with magnetic wave vector K0 = [0, 0, 0]. Only a trace magnetic moment of 0.6 μB could be obtained per Pr site, based on ND data analysis at 1.5 K.

Neutron diffraction study of B-site disordered Bi0.5Ca0.5Fe0.5Mn0.5O3

High-temperature phase evolution in 0.9KNbO3–0.1BiFeO3 solid solution: A neutron diffraction study

Reaction path dependence of hydrogen occupation and lattice expansion of LaNi2Co3D studied by time-resolved neutron diffraction

Neutron diffraction study of ScFe2D compounds

Complex spin configurations in magnetic materials, ranging from collinear single-Q to non-coplanar multi-Q states, exhibit rich symmetry and chiral properties. However, their detailed characterization is often hindered by the limited spatial resolution of neutron diffraction techniques. Here we employ magnetic circular dichroism and magnetic linear dichroism to investigate the triangular lattice antiferromagnet Co1/3TaS2, revealing three-state (Z3) nematicity and also spin chirality across its multi-Q magnetic phases. At intermediate temperatures, the presence of linear dichroism identifies nematicity arising from a single-Q stripe phase, while at high magnetic fields and low temperatures, a phase characterized solely by circular dichroism emerges, signifying a purely chiral non-coplanar triple-Q state. Notably, at low temperatures and small fields, we discover a unique phase where both chirality and nematicity coexist. A theoretical analysis based on a continuous multi-Q manifold captures the emergence of these distinct magnetic phases, as a result of the interplay between four-spin interactions and weak magnetic anisotropy. Additionally, both circular and linear dichroism microscopy spatially resolves the chiral and nematic domains. Our findings establish Co1/3TaS2 as a rare platform hosting diverse multi-Q states with distinct combinations of spin chirality and nematicity while demonstrating the effectiveness of polarized optical techniques in characterizing complex magnetic textures.

The widespread occurrence of pharmaceutical residues in aquatic environments necessitates the development of advanced porous materials for efficient remediation. This study investigates the adsorption mechanisms of ibuprofen and atenolol within the high-silica zeolite Y. Batch adsorption experiments demonstrated significant uptake, with loading capacities of 191.6 mg/g for ibuprofen and 273.0 mg/g for atenolol, confirming the material’s effectiveness. Using a combination of neutron and X-ray powder diffraction, complemented by Rietveld refinement and simulated annealing algorithms, we achieved the exact localization of the guest molecules. While the pristine zeolite maintains cubic symmetry , the incorporation of pharmaceutical molecules induces significant residual nuclear density and anisotropic lattice distortions. To accurately model these perturbations, a systematic symmetry reduction to the acentric triclinic space group F1 was implemented. This approach enabled an ab initio refinement of the structure, revealing that drug uptake of each guest is governed by distinct chemical drivers. Ibuprofen is stabilized via steric confinement and long-range dispersive interactions. In contrast, atenolol stability is governed by electrostatic charge compensation within the zeolitic voids. Our results suggest that the final adsorption geometry is dictated by the spatial orientation of functional groups and host–guest proximity rather than molecular chirality. These results provide a microscopic model describing the fundamental host–guest interactions in FAU zeolites. This structural understanding is an essential step towards the potential use of zeolitic materials in environmental remediation and complex guest sequestration.

Topological magnetic semimetals with kagomé lattices have attracted significant attention due to their nontrivial electronic band structures and pronounced electromagnetic responses. The search for kagomé-lattice topological semimetals exhibiting magnetic ordering above room temperature is essential for advancing their potential in device applications. In this work, we report direct observations of topological magnetic textures and anomalous Hall effects driven by topological nodal lines in MnRhP, a room-temperature ferromagnet with a distorted kagomé lattice. Using single-crystal magnetization measurements and powder neutron diffraction, we reveal a weak uniaxial magnetic anisotropy. Lorentz transmission electron microscopy observations confirm the presence of stable magnetic skyrmions above room temperature. Moreover, both the ordinary and anomalous Hall effects are significantly enhanced upon cooling, with a large anomalous Hall conductivity (AHC) observed at low temperatures. First-principles calculations indicate significant contributions to electronic states near the Fermi level from both in-plane and out-of-plane d orbitals of Mn and Rh, resulting in the low magnetic anisotropy energy. The calculated Berry curvature reproduces the experimentally observed large AHC, providing direct evidence for an intrinsic mechanism linked to the topological nodal lines. These findings establish MnRhP as a promising kagomé-lattice magnet for investigating topological magnetic textures and anomalous transport phenomena at room temperature.

The thermal oxidation of stoichiometric La2CoO4.00 was investigated using in situ neutron and powder X-ray diffraction in air, complemented by thermogravimetric analysis (TGA). The process involves the topotactic insertion of extra oxygen atoms into interstitial lattice sites, forming La2CoO4+δ. Oxygen uptake is initiated above 320 K, leading to a sequence of phase transitions as a function of temperature (T) and oxygen excess (δ). The structural evolution starts from an orthorhombic phase at δ = 0, with a transition to a tetragonal phase for 0.05 ≤ δ ≤ 0.17, and proceeds through two distinct orthorhombic phases, both exhibiting long-range oxygen ordering above 525 K. The maximum oxygen concentration, observed above 680 K, corresponds to La2CoO4.263. The resulting phase diagram reveals rapid oxygen diffusion and ordering kinetics, accompanied by subtle structural modifications as a function of δ. Notably, the long-range oxygen order remains stable over a wide temperature range. Each phase was structurally characterized by using Rietveld refinement.

Abstract The chemical composition (by EPMA-WDS and SIMS) and the crystal structure (by single-crystal X-ray diffraction at 293 K and neutron diffraction at 20 K) of berborite-2T from the Saga II quarry at Auenlandet, Larvik plutonic complex in southern Norway, were investigated. Chemical and crystallographic data confirm the general mineral formula of berborite: Be2(BO3)(OH)·H2O. F and Cl content (as potential substituents of the OH-group) was found to be below the detection limit of EPMA-WDS, and the average content of the other measured elements (i.e., Na, K, Ca, Mg, Fe, and S) is lower than 600 wt. ppm per equivalent oxide, and probably ascribable to micro-inclusions of other mineral species, rather than to elements replacing B or Be in berborite structure. Excluding B and Be, both considered as “critical elements” for the modern technology, berborite does not contain other industrially-relevant elements. The measured 11B/9Be ratio of berborite by SIMS was consistent with the expected value of the ideal formula (i.e., 1B : 2Be a.p.f.u). X-ray and neutron refinements confirm the previously reported general structural model of berborite-2T, built up by two layers made by regular (as governed by the 3-fold axes) corner-sharing triangular BO3-units and tetrahedral BeO3Φ (Φ = OH, H2O) units, mutually connected to give electron-neutral [(BO3)Be2Φ2]-layers. The Φ-groups (i.e., hydroxyls or H2O molecules) represent the out-of-plane apices of the tetrahedra, and the special position of the O sites on the triad implies a statistical occupancy of the Φ-groups (i.e. , 1/3 OH and 2/3 H2O). Subsequent electron-neutral [(BO3)Be2Φ2]-layers are mutually connected only by H-bonds. The statistical occupancy of the H sites leads to a complex configuration of the H-bonding network, here described on the basis of the neutron diffraction data. The calculation of the difference-Fourier maps of the nuclear density function and the application of the Maximum Entropy Method to the experimental data consistently rule out dynamic disorder of the H sites, confirming the occurrence of a static disorder of the protons in the structure of berborite-2T, at least at 20 K.

High-flux neutron beams and high-efficiency detectors enable rapid neutron diffraction measurements at the Engineering Materials Diffractometer (VULCAN) at the Spallation Neutron Source (SNS), Oak Ridge National Laboratory (ORNL). To optimize beam time utilization, efficient sample exchange, alignment, and automated measurements are essential. Recent advances in artificial intelligence (AI) have expanded the capabilities of robotic systems. Here, we report the development of a Robotic Interactive Control and Handling (RICH) system for sample handling at VULCAN, designed to support high-throughput experiments and reduce overhead time. The RICH system employs a six-axis desktop robot integrated with AI-based computer vision models capable of recognizing and localizing samples in real time from instrument and depth-resolving cameras. Vision algorithms combine these detections to align samples with designated measurement positions or place them within complex sample environments such as furnaces. This integration of machine learning-assisted vision with robotic handling demonstrates the feasibility of autonomous sample detection and preparation, offering a pathway toward fully unmanned neutron scattering experiments.

Weak lattice distortions can tune exchange pathways and magnetic interactions in square-lattice quantum magnets. K2V3O8 is a mixed valence (V4+/V5+) fresnoite oxide that exhibits strong spin-lattice coupling at low temperature. We combine single-crystal neutron diffraction (90 K) and laboratory X-ray diffraction (50 K) to solve the low-temperature structure as an orthorhombic (3 + 1)D incommensurately modulated phase in superspace group Cmm2(β,0,1/2)0s0 [No. 196]. What initially appeared as two independent modulation vectors, q1 = 0.3132(6)[110] + 1/2c* and q2 = 0.3132(6)[11̅0] + 1/2c*, are more naturally described as a single one-dimensional modulation wave q = 0.626(1)a* + 1/2c* in a C-centered orthorhombic lattice, related to the parent tetragonal cell by the transformation a + b, -a + b, c. Refinement with a 4-fold rotational twin inherited from the P4bm parent structure solves oxygen-dominated framework distortions and K+ displacements. A de Wolff section (t = 0.40) enables a symmetry-mode decomposition, identifying three dominant mm2 (C2v) modes: GM3 for framework tilt, A5 for interlayer shear, and Z5 for c-axis breathing. The mode-resolved structure provides a unified, symmetry-based explanation for reported low-temperature Raman and IR anomalies and clarifies the structural origin of the spin-lattice coupling in the S = 1/2 two-dimensional quantum spin compound.

The locations and occupancies of deuterium atoms in molybdenum deuteride were studied using time-of-flight neutron powder diffraction under pressures up to ∼6.2 GPa. We confirmed the P63/mmc space group and determined the overstoichiometric deuterium content to give a composition of MoD1.15, showing that our data are sensitive to deuterium positions and occupancies. In MoD1.15, the majority of the interstitial deuterium atoms occupy the octahedral sites, and the remainder occupy the tetrahedral sites and exhibit relatively short interatomic distances of 1.49 and 1.90 Å to molybdenum atoms.

Initially identified as a promising altermagnetic (AM) candidate, rutile RuO2 has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin films. For example, despite observations of a bulk nonmagnetic state using density functional theory, neutron scattering, and muon spin resonance measurements, patterned RuO2 Hall bars and film heterostructures display magnetotransport signatures of magnetic ordering. Among the characteristics routinely cited as evidence for AM is the observation of exchange bias (EB) in an intimately contacted Fe-based ferromagnetic (FM) layer, which can arise due to interfacial coupling with a compensated antiferromagnet. Within this work, the origins of this EB coupling in Ru-capped RuO2/Fe bilayers are investigated using polarized neutron diffraction, polarized neutron reflectometry, cross-sectional transmission electron microscopy, and super conducting quantum interference device measurements. These experiments reveal that the EB behavior is driven by the formation of an iron oxide interlayer containing Fe3O4 that undergoes a magnetic transition and pins interfacial moments within Fe at low temperature. These findings are confirmed by comparable measurements of Ni-based heterostructures, which do not display EB coupling, as well as magnetometry of additional Fe/Ru bilayers that display oxide-driven EB coupling despite the absence of the epitaxial RuO2 layer. While these results do not directly refute the possibility of AM ordering in RuO2 thin films, they reveal that EB, and related magnetotransport phenomena, cannot alone be considered evidence of this characteristic in the rutile structure due to interfacial chemical disorder.